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Pu4Ru2Au

Alexandria ALEX

Alex-ID: agm003455292 · Space group: I-42d (#122)

Basic Information

Formula
Pu4Ru2Au
Alex-ID
agm003455292
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
314.49
ų
Cell a
7.4206
Å
Cell b
7.4206
Å
Cell c
7.4206
Å
α angle
109.00
°
β angle
110.42
°
γ angle
109.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ru2Au
Pu
8.00 · 57.1%
Ru
4.00 · 28.6%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.1509
eV/atom
Corrected total energy
-160.4264
eV
Raw total energy
-160.4264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
52.4887
Total magnetisation
40.5206
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Pu2RuAu PuRu Pu

Computed at

2022-03-01 04:28:38.337540

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003455292).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003455292
data_agm003455292
_cell_length_a     7.42063
_cell_length_b     7.42063
_cell_length_c     7.42063
_cell_angle_alpha  108.99971
_cell_angle_beta   110.41841
_cell_angle_gamma  108.99971
_cell_volume       314.49318
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pu1 Pu 0.15027 0.90122 0.39187 1.00000
  Pu2 Pu 0.60813 0.75841 0.50935 1.00000
  Pu3 Pu 0.99905 0.59878 0.74065 1.00000
  Pu4 Pu 0.25935 0.25841 0.85813 1.00000
  Pu5 Pu 0.59973 0.74159 0.00095 1.00000
  Pu6 Pu 0.75095 0.24159 0.84973 1.00000
  Pu7 Pu 0.49065 0.09878 0.24905 1.00000
  Pu8 Pu 0.14187 0.40122 0.40027 1.00000
  Ru1 Ru 0.87500 0.09939 0.47439 1.00000
  Ru2 Ru 0.52561 0.40061 0.62500 1.00000
  Ru3 Ru 0.37500 0.90061 0.77561 1.00000
  Ru4 Ru 0.22439 0.59939 0.12500 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.50000 0.25000 1.00000
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